(1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol

C13H16N4O3 — CID 46905982

IUPAC(1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol
SMILESNc1nc(N)c(-c2ccccc2)c([C@H](O)[C@H](O)CO)n1
InChIInChI=1S/C13H16N4O3/c14-12-9(7-4-2-1-3-5-7)10(16-13(15)17-12)11(20)8(19)6-18/h1-5,8,11,18-20H,6H2,(H4,14,15,16,17)/t8-,11-/m1/s1
InChIKeyUXUBHXPHVUZZOT-LDYMZIIASA-N
MW276.30 g/mol
LogP-0.31
Rot. Bonds4

About (1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol

(1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol (PubChem CID 46905982) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol
PubChem CID46905982
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol
SMILESNc1nc(N)c(-c2ccccc2)c([C@H](O)[C@H](O)CO)n1
InChIInChI=1S/C13H16N4O3/c14-12-9(7-4-2-1-3-5-7)10(16-13(15)17-12)11(20)8(19)6-18/h1-5,8,11,18-20H,6H2,(H4,14,15,16,17)/t8-,11-/m1/s1
InChIKeyUXUBHXPHVUZZOT-LDYMZIIASA-N
XLogP-0.31
TPSA138.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol?
The IUPAC name of (1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol (CID 46905982) is (1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol.
What is the SMILES notation for (1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol?
The canonical SMILES for (1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol is Nc1nc(N)c(-c2ccccc2)c([C@H](O)[C@H](O)CO)n1.
What is the InChIKey of (1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol?
The InChIKey is UXUBHXPHVUZZOT-LDYMZIIASA-N. The full InChI is InChI=1S/C13H16N4O3/c14-12-9(7-4-2-1-3-5-7)10(16-13(15)17-12)11(20)8(19)6-18/h1-5,8,11,18-20H,6H2,(H4,14,15,16,17)/t8-,11-/m1/s1.
What are the key properties of (1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol?
(1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol has a molecular weight of 276.30 g/mol, XLogP of -0.31, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol is sourced from PubChem (CID 46905982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).